[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea

C18H18N6OS — CID 25093445

IUPAC[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea
SMILESCNc1nc2cc(-c3cccc(CNC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C18H18N6OS/c1-10-8-21-16-15(20-2)23-13-7-14(26-17(13)24(10)16)12-5-3-4-11(6-12)9-22-18(19)25/h3-8H,9H2,1-2H3,(H,20,23)(H3,19,22,25)
InChIKeyMCGRFOSDZZVTTO-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.13
Rot. Bonds4

About [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea

[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea (PubChem CID 25093445) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea.

Molecular Properties

Compound Name[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea
PubChem CID25093445
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea
SMILESCNc1nc2cc(-c3cccc(CNC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C18H18N6OS/c1-10-8-21-16-15(20-2)23-13-7-14(26-17(13)24(10)16)12-5-3-4-11(6-12)9-22-18(19)25/h3-8H,9H2,1-2H3,(H,20,23)(H3,19,22,25)
InChIKeyMCGRFOSDZZVTTO-UHFFFAOYSA-N
XLogP3.13
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea?
The IUPAC name of [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea (CID 25093445) is [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea.
What is the SMILES notation for [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea?
The canonical SMILES for [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea is CNc1nc2cc(-c3cccc(CNC(N)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea?
The InChIKey is MCGRFOSDZZVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-10-8-21-16-15(20-2)23-13-7-14(26-17(13)24(10)16)12-5-3-4-11(6-12)9-22-18(19)25/h3-8H,9H2,1-2H3,(H,20,23)(H3,19,22,25).
What are the key properties of [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea?
[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea has a molecular weight of 366.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]methylurea is sourced from PubChem (CID 25093445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).